N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide hydrochloride

• ChemBase编号: 313154
• 分子式: C21H21ClF3N7O3S
• 平均质量: 543.9497496
• 单一同位素质量: 543.10672091
• SMILES: c1nc(c(cc1)CNc1c(cnc(n1)Nc1ccc2c(c1)CC(=O)N2)C(F)(F)F)N(C)S(=O)(=O)C.Cl
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)Nc1ncc(c(n1)NCc1cccnc1N(S(=O)(=O)C)C)C(F)(F)F.Cl
• InChI: InChI=1S/C21H20F3N7O3S.ClH/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16;/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30);1H
• InChIKey: RQEBZJWSAAWCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide hydrochloride
• IUPAC传统名: N-methyl-N-{3-[({2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]pyridin-2-yl}methanesulfonamide hydrochloride
• 别名: PF-562271 HCl

理论计算性质

• Acid pKa: 13.114496
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.8244756
• LogD (pH = 7.4): 1.9092047
• Log P: 1.9104092
• 摩尔折射率: 125.5115 cm^3
• 极化性: 45.3465 Å^3
• 极化表面积: 129.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: FAK

产品相关信息

• 成盐信息: HCl